N-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline

C27H32FN — CID 143296030

IUPACN-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline
SMILESC=C/C(=C/C(=CC)N(c1ccccc1)c1ccc(C(F)C(C)(C)C)cc1)C(=C)C
InChIInChI=1S/C27H32FN/c1-8-21(20(3)4)19-23(9-2)29(24-13-11-10-12-14-24)25-17-15-22(16-18-25)26(28)27(5,6)7/h8-19,26H,1,3H2,2,4-7H3/b21-19-,23-9?
InChIKeyAOOWJAAGXJBBDA-YECDJSQYSA-N
MW389.56 g/mol
LogP8.47
Rot. Bonds7

About N-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline

N-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline (PubChem CID 143296030) has the molecular formula C27H32FN and a molecular weight of 389.56 g/mol. Its IUPAC name is N-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline.

Molecular Properties

Compound NameN-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline
PubChem CID143296030
Molecular FormulaC27H32FN
Molecular Weight389.56 g/mol
Exact Mass389.25
IUPAC NameN-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline
SMILESC=C/C(=C/C(=CC)N(c1ccccc1)c1ccc(C(F)C(C)(C)C)cc1)C(=C)C
InChIInChI=1S/C27H32FN/c1-8-21(20(3)4)19-23(9-2)29(24-13-11-10-12-14-24)25-17-15-22(16-18-25)26(28)27(5,6)7/h8-19,26H,1,3H2,2,4-7H3/b21-19-,23-9?
InChIKeyAOOWJAAGXJBBDA-YECDJSQYSA-N
XLogP8.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.56
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline?
The IUPAC name of N-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline (CID 143296030) is N-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline.
What is the SMILES notation for N-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline?
The canonical SMILES for N-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline is C=C/C(=C/C(=CC)N(c1ccccc1)c1ccc(C(F)C(C)(C)C)cc1)C(=C)C.
What is the InChIKey of N-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline?
The InChIKey is AOOWJAAGXJBBDA-YECDJSQYSA-N. The full InChI is InChI=1S/C27H32FN/c1-8-21(20(3)4)19-23(9-2)29(24-13-11-10-12-14-24)25-17-15-22(16-18-25)26(28)27(5,6)7/h8-19,26H,1,3H2,2,4-7H3/b21-19-,23-9?.
What are the key properties of N-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline?
N-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline has a molecular weight of 389.56 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z)-5-ethenyl-6-methylhepta-2,4,6-trien-3-yl]-4-(1-fluoro-2,2-dimethylpropyl)-N-phenylaniline is sourced from PubChem (CID 143296030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).